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Basic Information
Basic Information
Structure Compound Image
ID TCMI19541
Ingredient name 3|A,5|A-Tetrahydrodeoxycordifoline lactam
Formula C27H30N2O10
PubChem CID 102360331
InChIKey YUCVPZILWXKQCX-UKGWOYTASA-N
IUPAC name (1S,12S,18S,19R,20S)-19-ethenyl-14-oxo-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-12-carboxylic acid
Canonical SMILES C=CC1C2CC3C4=C(CC(N3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
Isomeric SMILES C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 542.5 Volume 513.013 Density 1.057
nHA 12 nHD 6 nRot 5
nRing 6 MaxRing 21 nHet 12
Eye Irritation 0.012 fChar 0 nRig 34
Flexibility 0.147 Stereo Centers 10 TPSA 182.01
logS -2.0 logP logD 0.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 542.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.28
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.069 H-HT 0.238 DILI 0.992
AMES 0.025 Rat Oral Acute Toxicity 0.581 FDAMDD 0.967
Skin Sensitization 0.103 Carcinogencity 0.923 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.987 Bioconcentration Factors 0.322
IGC50 2.96 LC50FM LC50DM 4.667
NR-AR 0.04 NR-AR-LBD 0.077 NR-AhR 0.164
NR-Aromatase 0.007 NR-ER 0.381 NR-ER-LBD 0.008
NR-PPAR-gamma 0.002 SR-ARE 0.137 SR-ATAD5 0.004
SR-HSE 0.002 SR-MMP 0.152
Basic Information
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